Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1104216

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1104216
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 3
  • Element list: ['Pu', 'Mo', 'Se']
  • Chemical System: Mo-Pu-Se
  • Density: 7.529612872436288
  • Atomic Density: 0.04686532460290216
  • Unit Cell Volume: 320.0660643470955
  • Molar Volume: 12.84988594664951
  • Full Formula: Pu1 Mo6 Se8
  • Reduced Formula: Pu(Mo3Se4)2
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -120.93384507999998
  • Final energy per atom: -8.062256338666666
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.